benzyl N-[(2S)-1-[4-(3-formylphenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C24H30N2O5 — CID 10741105

IUPACbenzyl N-[(2S)-1-[4-(3-formylphenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCOc1cccc(C=O)c1
InChIInChI=1S/C24H30N2O5/c1-18(2)22(26-24(29)31-17-19-9-4-3-5-10-19)23(28)25-13-6-7-14-30-21-12-8-11-20(15-21)16-27/h3-5,8-12,15-16,18,22H,6-7,13-14,17H2,1-2H3,(H,25,28)(H,26,29)/t22-/m0/s1
InChIKeyIMGRGSHDEGNQCW-QFIPXVFZSA-N
MW426.51 g/mol
LogP3.73
Rot. Bonds12

About benzyl N-[(2S)-1-[4-(3-formylphenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[4-(3-formylphenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10741105) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-(3-formylphenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[4-(3-formylphenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID10741105
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Namebenzyl N-[(2S)-1-[4-(3-formylphenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCOc1cccc(C=O)c1
InChIInChI=1S/C24H30N2O5/c1-18(2)22(26-24(29)31-17-19-9-4-3-5-10-19)23(28)25-13-6-7-14-30-21-12-8-11-20(15-21)16-27/h3-5,8-12,15-16,18,22H,6-7,13-14,17H2,1-2H3,(H,25,28)(H,26,29)/t22-/m0/s1
InChIKeyIMGRGSHDEGNQCW-QFIPXVFZSA-N
XLogP3.73
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
benzyl N-[(2S)-1-[2-[2-[2-[2-(4-formylphenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10554216
benzyl N-[(2S)-1-(4-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 10687296
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
benzyl N-[(2S)-1-(3-cyclohexyloxypropylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 31719486
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2S)-3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]carbamate
CID 167089233
2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 7005168

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[4-(3-formylphenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[4-(3-formylphenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10741105) is benzyl N-[(2S)-1-[4-(3-formylphenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[4-(3-formylphenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[4-(3-formylphenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCOc1cccc(C=O)c1.
What is the InChIKey of benzyl N-[(2S)-1-[4-(3-formylphenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IMGRGSHDEGNQCW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-18(2)22(26-24(29)31-17-19-9-4-3-5-10-19)23(28)25-13-6-7-14-30-21-12-8-11-20(15-21)16-27/h3-5,8-12,15-16,18,22H,6-7,13-14,17H2,1-2H3,(H,25,28)(H,26,29)/t22-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[4-(3-formylphenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[4-(3-formylphenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 426.51 g/mol, XLogP of 3.73, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[4-(3-formylphenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10741105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).